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ENAMINE-ZINC05197636

 MMsINC code: MMs01595712
Type: Neutral
Formula: C16H17NO5
SMILES:   o1nc(C)c(C(OC(C(=O)c2ccc(OC)cc2)C)=O)c1C
InChI:   InChI=1/C16H17NO5/c1-9-14(10(2)22-17-9)16(19)21-11(3)15(18)12-5-7-13(20-4)8-6-12/h5-8,11H,1-4H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=86.2378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.314 g/mol  logS: -3.51658  SlogP: 2.72824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772157  Sterimol/B1: 2.06314  Sterimol/B2: 3.60437  Sterimol/B3: 4.15051
  Sterimol/B4: 7.19254  Sterimol/L: 17.1089 
 
 Surface and Volume Properties
  Accessible surface: 551.905  Positive charged surface: 313.826  Negative charged surface: 238.079  Volume: 286.25
  Hydrophobic surface: 438.662  Hydrophilic surface: 113.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.